Information card for entry 2109000

Structure parameters

• Common name: Pyrazinamide
• Formula: C5 H5 N3 O
• Calculated formula: C5 H5 N3 O
• Title of publication: Dynamics and disorder: on the stability of pyrazinamide polymorphs
• Authors of publication: Hoser, Anna Agnieszka; Rekis, Toms; Madsen, Anders Østergaard
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 3 Part 1
• Pages of publication: 416 - 424
• a: 3.633 ± 0.001 Å
• b: 6.753 ± 0.002 Å
• c: 22.546 ± 0.005 Å
• α: 90°
• β: 92.39 ± 0.02°
• γ: 90°
• Cell volume: 552.7 ± 0.3 ų
• Cell temperature: 122 K
• Ambient diffraction temperature: 122 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections included in the refinement: 0.0477
• Goodness-of-fit parameter for significantly intense reflections: 2.48
• Goodness-of-fit parameter for all reflections included in the refinement: 1.97
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No